GENERAL INFO

Title: /Benzofuran IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228185
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H24BO3
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1102.25585017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0558 0.7259 0.6331 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7963 -165.4892 -159.5960 -1.3965 0.1515 -7.5222

JOB |

Energies

Energy Value Units
SCF Done: -1102.25585017 Eh
Zero-point correction 0.413392 Eh
Thermal correction to Energy 0.436705 Eh
Thermal correction to Enthalpy 0.437649 Eh
Thermal correction to Gibbs Free Energy 0.359828 Eh
Sum of electronic and zero-point Energies -1101.842458 Eh
Sum of electronic and thermal Energies -1101.819146 Eh
Sum of electronic and thermal Enthalpies -1101.818201 Eh
Sum of electronic and thermal Free Energies -1101.896023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0558 0.7259 0.6331 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7963 -165.4892 -159.5960 -1.3965 0.1515 -7.5222

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